3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid

C27H31NO3 — CID 90731505

IUPAC3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid
SMILESCCCCC(=O)C(CCc1ccccc1)(c1ccc(CCC(=O)O)cc1)c1ccc[nH]1
InChIInChI=1S/C27H31NO3/c1-2-3-11-25(29)27(24-10-7-20-28-24,19-18-21-8-5-4-6-9-21)23-15-12-22(13-16-23)14-17-26(30)31/h4-10,12-13,15-16,20,28H,2-3,11,14,17-19H2,1H3,(H,30,31)
InChIKeyPHCRSOKBDFMIEO-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.71
Rot. Bonds12

About 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid

3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid (PubChem CID 90731505) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid
PubChem CID90731505
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid
SMILESCCCCC(=O)C(CCc1ccccc1)(c1ccc(CCC(=O)O)cc1)c1ccc[nH]1
InChIInChI=1S/C27H31NO3/c1-2-3-11-25(29)27(24-10-7-20-28-24,19-18-21-8-5-4-6-9-21)23-15-12-22(13-16-23)14-17-26(30)31/h4-10,12-13,15-16,20,28H,2-3,11,14,17-19H2,1H3,(H,30,31)
InChIKeyPHCRSOKBDFMIEO-UHFFFAOYSA-N
XLogP5.71
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
lanthanum;3-phenylpropanoic acid
CID 174887955
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CID 67277107
azane;2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277106
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
1-phenylnonane-3,5-dione
CID 14763643
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
6-oxo-5,5-diphenyloctanoic acid
CID 19981505
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
5-methyl-5,7-diphenylheptanoic acid
CID 148740605
4-methoxy-4-methyl-1-phenyldecane-3,5-dione
CID 86033268
3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid
CID 15389773

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid (CID 90731505) is 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid is CCCCC(=O)C(CCc1ccccc1)(c1ccc(CCC(=O)O)cc1)c1ccc[nH]1.
What is the InChIKey of 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid?
The InChIKey is PHCRSOKBDFMIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-2-3-11-25(29)27(24-10-7-20-28-24,19-18-21-8-5-4-6-9-21)23-15-12-22(13-16-23)14-17-26(30)31/h4-10,12-13,15-16,20,28H,2-3,11,14,17-19H2,1H3,(H,30,31).
What are the key properties of 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid?
3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-oxo-1-phenyl-3-(1H-pyrrol-2-yl)octan-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 90731505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).